GENERAL INFO
Title:
/pOMePh_Bpin/PhI Cu_Phen_pOMePhPh_I
Browse item:
https://iochem-bd.iciq.es:443/browse/handle/100/42881
Program:
Gaussian 16 ES64L-G16RevA.03
Author:
Jover Modrego, Jesús
Formula:
C25H20CuIN2O
Calculation type:
Geometry optimization Minimum
Method(s):
RB3LYP - Grimme-D3
Temperature
298.150 K
Pressure
1.00000 atm
ATOM INFO
Atomic coordinates [Å]
(optimized)
MOLECULAR INFO
Charge / Multiplicity:
0 1
Polarizable Continuum Model (PCM)
Model:
PCM
Atomic radii
SMD-Coulomb.
Solvent
n,n-DiMethylFormamide
Eps= 37.219000
Eps(inf)= 2.046330
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1358.42670660
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-14.0843
-10.7388
1.5621
17.7801
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-146.4016
-156.3305
-203.0154
-11.5722
11.0669
23.9314
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1358.42670660
Eh
Zero-point correction
0.389761
Eh
Thermal correction to Energy
0.416531
Eh
Thermal correction to Enthalpy
0.417475
Eh
Thermal correction to Gibbs Free Energy
0.327274
Eh
Sum of electronic and zero-point Energies
-1358.036945
Eh
Sum of electronic and thermal Energies
-1358.010176
Eh
Sum of electronic and thermal Enthalpies
-1358.009232
Eh
Sum of electronic and thermal Free Energies
-1358.099433
Eh
IR spectrum
Selected frequency:
.... select ....
Base
5.9464
15.1557
23.0700
37.4923
40.7466
49.9533
63.6502
74.8927
81.7192
93.5949
97.7113
107.1669
111.2628
115.6092
134.3228
146.3515
151.7495
213.0468
229.9761
241.4127
243.6604
252.8530
277.1075
281.9761
294.8225
350.0569
412.1917
420.2872
423.3177
429.1029
429.5354
447.9689
482.2757
489.5789
512.2052
516.5900
520.5707
560.0434
564.2361
567.3445
582.3620
616.7025
630.7581
645.6998
651.7491
713.7873
716.8489
728.8137
736.5842
737.5540
742.1080
778.1764
784.6258
817.7772
825.6132
829.0890
843.0364
850.9550
861.8999
863.9238
878.8198
911.4723
931.8032
959.6366
967.3235
969.8467
975.4892
982.2176
988.4133
1002.5784
1005.5654
1009.9906
1014.3938
1016.7153
1038.7621
1054.4427
1060.7286
1074.1609
1080.0723
1111.7075
1116.6576
1125.8891
1154.2228
1169.3385
1180.0557
1184.8738
1188.9189
1213.5764
1221.7065
1229.3455
1238.6767
1241.8137
1256.0714
1293.7463
1299.9772
1313.3359
1321.5093
1347.0094
1349.1128
1354.1471
1366.6222
1376.6200
1380.4202
1450.5314
1454.0746
1455.6957
1463.6490
1489.8245
1493.5714
1501.3191
1513.5068
1527.3138
1537.9738
1539.9114
1556.7266
1569.8053
1614.0807
1622.2176
1633.7589
1639.2305
1653.8965
1655.5149
1665.8954
1670.6077
3042.0339
3111.4984
3161.8123
3185.7043
3192.0582
3200.3184
3201.3299
3202.4608
3206.5542
3210.3777
3211.9255
3213.3246
3214.7342
3218.0263
3218.2358
3222.4792
3229.8912
3234.6751
3234.8492
3237.5751
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-14.0843
-10.7388
1.5621
17.7801
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-146.4016
-156.3306
-203.0155
-11.5722
11.0669
23.9314
Report data
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